CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192037_s0 (105729)

Formula C₂₁H₂₂O₉

MW 418.4

InChIKey JRUMXTPQUYPUHC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.12

logP 0.3912

PSA 135.66

MR 103.438

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -296.84754

PM7_Total_Energy_ev -5532.12761

PM7_Electronic_Energy_ev -46769.76489

PM7_Dipole_Debye 4.41683

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.585

PM7_LUMO_Energy_ev -0.734

PM7_COSMO_Area_square_ang 374.74

PM7_COSMO_Volue_cubic_ang 487.14

PM7_Electron_Affinity_ev 0.734

PM7_Ionization_Energy_ev 9.585

PM7_Energy_Gap_ev 8.851

PM7_Global_Hardness_ev 4.4255

PM7_Global_Softness_ev 0.2259631680036154

PM7_Chemical_Potential_ev -5.1595

PM7_Electronigativity_ev 5.1595

PM7_Back_Donation_Energy_ev -1.106375

PM7_Electrophilicity_ev 3.007619506270478

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-(3-methyl-4-oxo-pyran-2-yl)oxy-tetrahydropyran-2-yl]methyl (~{E})-3-phenylprop-2-enoate

SMILES c1ccc(cc1)C=CC(=O)OCC2C(C(C(C(O2)Oc3c(c(=O)cco3)C)O)O)O

Canonical_SMILES O=C(/C=C/c1ccccc1)OC[C@H]1O[C@@H](Oc2occc(=O)c2C)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C21H22O9/c1-12-14(22)9-10-27-20(12)30-21-19(26)18(25)17(24)15(29-21)11-28-16(23)8-7-13-5-3-2-4-6-13/h2-10,15,17-19,21,24-26H,11H2,1H3

InChI_3D 1S/C21H22O9/c1-12-14(22)9-10-27-20(12)30-21-19(26)18(25)17(24)15(29-21)11-28-16(23)8-7-13-5-3-2-4-6-13/h2-10,15,17-19,21,24-26H,11H2,1H3/b8-7+/t15-,17-,18+,19+,21+/m1/s1

AuxInfo 1/0/N:20,1,2,3,4,5,12,13,7,8,21,9,6,11,18,14,16,15,17,10,19,22,23,27,26,28,24,30,25,29/E:(3,4)(5,6)/rA:52cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;d9;s7s9;s6;w12;s13;;s15;s15;s16;s17;s9;s18;d11;d14;s8s10;s18s19;s15;s16;s17;s10s19;s14s21;s1;s2;s3;s4;s5;s7;s8;s12;s13;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s26;s27;s28;/rC:9.7065,-1.2052,0;8.7231,-1.3866,0;10.0467,-.2648,0;8.0732,-.6197,0;9.3968,.502,0;8.4067,.3285,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;7.7602,1.0913,0;6.7762,.9129,0;6.1297,1.6757,0;2.0375,4.7092,0;3.023,4.5394,0;1.3932,3.9444,0;3.3677,3.5951,0;1.7379,3.0001,0;1.7328,-.0038,0;4.4992,2.2601,0;0,-1,0;6.4671,2.6171,0;0,2.0104,0;2.727,2.8207,0;.5219,5.5842,0;3.0179,6.2894,0;-.1223,3.0694,0;1.735,2.0001,0;5.1457,1.4972,0;10.0298,-1.5866,0;8.5551,-1.8575,0;10.5388,-.1763,0;7.5815,-.7104,0;9.5668,.9722,0;-1.3001,.2469,0;-1.3012,1.7514,0;7.9289,1.562,0;6.6075,.4422,0;2.2076,5.1794,0;3.5152,4.6272,0;1.0722,4.3277,0;3.8,3.8464,0;1.2455,2.9138,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;4.8806,2.5834,0;4.1177,1.9368,0;.5219,6.0842,0;3.4502,6.5406,0;-.5553,3.3193,0;

Duplicates ChEBI192037_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192037_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192037_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192037_s0.sdf

Formula	C₂₁H₂₂O₉
MW	418.4
InChIKey	JRUMXTPQUYPUHC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.12
logP	0.3912
PSA	135.66
MR	103.438
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-296.84754
PM7_Total_Energy_ev	-5532.12761
PM7_Electronic_Energy_ev	-46769.76489
PM7_Dipole_Debye	4.41683
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.585
PM7_LUMO_Energy_ev	-0.734
PM7_COSMO_Area_square_ang	374.74
PM7_COSMO_Volue_cubic_ang	487.14
PM7_Electron_Affinity_ev	0.734
PM7_Ionization_Energy_ev	9.585
PM7_Energy_Gap_ev	8.851
PM7_Global_Hardness_ev	4.4255
PM7_Global_Softness_ev	0.2259631680036154
PM7_Chemical_Potential_ev	-5.1595
PM7_Electronigativity_ev	5.1595
PM7_Back_Donation_Energy_ev	-1.106375
PM7_Electrophilicity_ev	3.007619506270478
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-(3-methyl-4-oxo-pyran-2-yl)oxy-tetrahydropyran-2-yl]methyl (~{E})-3-phenylprop-2-enoate
SMILES	c1ccc(cc1)C=CC(=O)OCC2C(C(C(C(O2)Oc3c(c(=O)cco3)C)O)O)O
Canonical_SMILES	O=C(/C=C/c1ccccc1)OC[C@H]1O[C@@H](Oc2occc(=O)c2C)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C21H22O9/c1-12-14(22)9-10-27-20(12)30-21-19(26)18(25)17(24)15(29-21)11-28-16(23)8-7-13-5-3-2-4-6-13/h2-10,15,17-19,21,24-26H,11H2,1H3
InChI_3D	1S/C21H22O9/c1-12-14(22)9-10-27-20(12)30-21-19(26)18(25)17(24)15(29-21)11-28-16(23)8-7-13-5-3-2-4-6-13/h2-10,15,17-19,21,24-26H,11H2,1H3/b8-7+/t15-,17-,18+,19+,21+/m1/s1
AuxInfo	1/0/N:20,1,2,3,4,5,12,13,7,8,21,9,6,11,18,14,16,15,17,10,19,22,23,27,26,28,24,30,25,29/E:(3,4)(5,6)/rA:52cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;d9;s7s9;s6;w12;s13;;s15;s15;s16;s17;s9;s18;d11;d14;s8s10;s18s19;s15;s16;s17;s10s19;s14s21;s1;s2;s3;s4;s5;s7;s8;s12;s13;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s26;s27;s28;/rC:9.7065,-1.2052,0;8.7231,-1.3866,0;10.0467,-.2648,0;8.0732,-.6197,0;9.3968,.502,0;8.4067,.3285,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;7.7602,1.0913,0;6.7762,.9129,0;6.1297,1.6757,0;2.0375,4.7092,0;3.023,4.5394,0;1.3932,3.9444,0;3.3677,3.5951,0;1.7379,3.0001,0;1.7328,-.0038,0;4.4992,2.2601,0;0,-1,0;6.4671,2.6171,0;0,2.0104,0;2.727,2.8207,0;.5219,5.5842,0;3.0179,6.2894,0;-.1223,3.0694,0;1.735,2.0001,0;5.1457,1.4972,0;10.0298,-1.5866,0;8.5551,-1.8575,0;10.5388,-.1763,0;7.5815,-.7104,0;9.5668,.9722,0;-1.3001,.2469,0;-1.3012,1.7514,0;7.9289,1.562,0;6.6075,.4422,0;2.2076,5.1794,0;3.5152,4.6272,0;1.0722,4.3277,0;3.8,3.8464,0;1.2455,2.9138,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;4.8806,2.5834,0;4.1177,1.9368,0;.5219,6.0842,0;3.4502,6.5406,0;-.5553,3.3193,0;
Duplicates	ChEBI192037_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192037_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192037_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192037_s0.sdf